(1S,2S,3S)-1,2-bis(4-methoxyphenyl)butane-1,3-diol
PubChem CID: 10780691
Connections displayed (default: 10).
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| Topological Polar Surface Area | 58.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 306.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,2S,3S)-1,2-bis(4-methoxyphenyl)butane-1,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C18H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KKTBJMXEKPXZHK-JBBXEZCESA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.03 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.798 |
| Compound Name | (1S,2S,3S)-1,2-bis(4-methoxyphenyl)butane-1,3-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 302.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3036303636363638 |
| Inchi | InChI=1S/C18H22O4/c1-12(19)17(13-4-8-15(21-2)9-5-13)18(20)14-6-10-16(22-3)11-7-14/h4-12,17-20H,1-3H3/t12-,17+,18+/m0/s1 |
| Smiles | C[C@@H]([C@H](C1=CC=C(C=C1)OC)[C@@H](C2=CC=C(C=C2)OC)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anacardium Occidentale (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Caryopteris Mongholica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dalbergia Rubiginosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Euphorbia Kansui (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Mappia Foetida (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Mesembryanthemum Tortuosum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Satureja Atropatana (Plant) Rel Props:Source_db:cmaup_ingredients